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Showing structure for CHEM022592: 10,11-Dihydroxycarbamazepine
114725 -OEChem-03252322073D 34 36 0 1 0 0 0 0 0999 V2000 -0.3605 3.0560 -0.0307 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 0.5887 2.5038 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0958 -3.1243 0.4764 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0090 -1.0642 0.1591 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9874 -2.8609 1.3329 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6097 1.9463 0.8409 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7281 1.4628 1.3976 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4999 0.9644 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5741 0.8259 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2284 -0.3975 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1990 -0.3926 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7562 1.4869 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7638 1.4485 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2112 -1.1590 -0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0328 -0.9811 -1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1011 -2.4047 0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7111 0.7111 -0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5765 0.8630 -1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4354 -0.6163 -1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2118 -0.3529 -1.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1967 2.3324 1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2711 2.3276 1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0009 2.5275 -0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0690 2.3960 0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0202 -2.1987 -1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7602 -1.9209 -1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 2.7101 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0054 1.0779 3.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6614 1.1464 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4941 1.3547 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1639 -1.2319 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 -0.8116 -2.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9975 -3.8008 1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7827 -2.2732 1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 27 1 0 0 0 0 2 7 1 0 0 0 0 2 28 1 0 0 0 0 3 16 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 5 16 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 13 18 1 0 0 0 0 13 24 1 0 0 0 0 14 19 1 0 0 0 0 14 25 1 0 0 0 0 15 20 1 0 0 0 0 15 26 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 114725 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.68 10 0.12 11 0.12 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.69 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.4 28 0.4 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.37 34 0.37 4 -0.29 5 -0.8 6 0.42 7 0.42 8 -0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 donor 6 8 10 12 14 17 19 rings 6 9 11 13 15 18 20 rings 7 4 6 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 0001C02500000001 > <PUBCHEM_MMFF94_ENERGY> 101.6731 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.692 > <PUBCHEM_SHAPE_FINGERPRINT> 10764073 3 16255962070241177498 10863032 1 15864068801414092744 11640471 11 16661193875311738204 11961588 58 17389366423205443517 12035758 1 17979076307729798475 12716301 132 18046332304334819090 13132413 78 17689982454305008162 13544592 271 17984132940442164704 13583140 156 16733550554025015328 14251745 187 18200023087642564785 14817 1 16400082876118048746 15210252 30 18114732755543946565 16945 1 18129947754155629716 17357779 13 17833833051121437495 18186145 218 18408890624312230412 19765921 60 18336551516764315511 20511035 2 17045948354225824881 20645476 183 17895188960719525326 20691752 17 18336536158056366497 20905425 154 18128524981819504309 21330990 113 17828241888380510211 21731228 192 12251908108983016172 22112679 90 17479179661158607738 22182313 1 17694794308415555132 22802520 49 18199477725727816212 22907989 373 17904526026679830774 2334 1 18341047514230954757 23382010 3 18409448128231257076 23388829 49 17110733267773426866 23402539 116 18412537730657957748 23419403 2 17628928012375683314 23493267 7 17603584153438672019 23526113 38 18200313345869476890 23559900 14 18342178899797601588 25 1 18409450267299147639 2748010 2 17188967359289194477 3060560 45 18189314901255949981 3323516 105 18201717409628540381 353137 74 18269562654039906396 5262128 65 17702965633771689564 6992083 37 16682318409964355915 81228 2 18272665536273423408 84936 31 15358794778463211944 > <PUBCHEM_SHAPE_MULTIPOLES> 384.02 5.06 2.9 1.54 0.61 1.05 0.46 -0.91 -3.34 0.16 1.07 -0.37 0.13 0.22 > <PUBCHEM_SHAPE_SELFOVERLAP> 845.722 > <PUBCHEM_SHAPE_VOLUME> 202.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022592: 10,11-Dihydroxycarbamazepine
